AromaDb: A Database of Plant's Aroma Molecules

Citronellyl Formate Details

: IUPAC Name
3,7-dimethyloct-6-enyl formate
:Chemical Class
Monoterpene
:CAS Registry Number
105-85-1
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID7778
Molecular Weight (mg/mol)184.275
Molecular FormulaC11H20O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
IUPAC Name3,7-dimethyloct-6-enyl formate
Canonical SMILESC/C(C)=CCCC(C)CCOC=O
PUBCHEM IUPAC INCHIKEYDZNVIZQPWLDQHI-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA3.8
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.349
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD5011.5099 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Moderate
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 105-85-1 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 105-85-1 Citronellyl Formate

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures
(External database - ChemAxon)